Bulletin of the American Physical Society
APS March Meeting 2017
Volume 62, Number 4
Monday–Friday, March 13–17, 2017; New Orleans, Louisiana
Session R38: Photovoltaics: Thin Film and Nanostructured
8:00 AM–11:24 AM,
Thursday, March 16, 2017
Sponsoring Unit: GERA
Chair: Marton Voros, Argonne Natl. Lab
Abstract ID: BAPS.2017.MAR.R38.4
Abstract: R38.00004 : Hydrogen treatment as a detergent of electronic trap states in lead chalcogenide nanoparticles*
8:36 AM–8:48 AM
Preview Abstract Abstract
(Materials Science Division, Argonne Natl Lab)
(Institute for Molecular Engineering, University of Chicago)
(Institute for Molecular Engineering, University of Chicago and Materials Science Division, Argonne Natl Lab)
Lead chalcogenide (PbX) nanoparticles are promising materials for solar energy conversion. However, the presence of trap states in their electronic gap limits their usability, and developing a universal strategy to remove trap states is a persistent challenge. Using calculations based on density functional theory, we show that hydrogen acts as an amphoteric impurity on PbX nanoparticle surfaces; hydrogen atoms may passivate defects arising from ligand imbalance or off-stoichiometric surface terminations, irrespective of whether they originate from cation or anion excess. In addition, we show, using constrained density functional theory calculations, that hydrogen treatment of defective nanoparticles is also beneficial for charge transport in films. We also find that hydrogen adsorption on stoichiometric nanoparticles leads to electronic doping, preferentially n-type. Our findings suggest that post-synthesis hydrogen treatment of lead chalcogenide nanoparticle films is a viable approach to reduce electronic trap states or to dope well-passivated films.  M. Voros, N. Brawand, G. Galli, to be published in Chemistry of Materials.
*Work supported by the Center for Advanced Solar Photophysics, an Energy Frontier Research Center funded by the US Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences (NB) and U.S. DOE under Contract No. DE-AC02-06CH11357 (MV).
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2017.MAR.R38.4
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